GENERAL INFO

Title: 000079246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -627.920061143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2729 6.6825 -0.0030 7.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2601 -79.5886 -75.0844 -1.0665 0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -627.920061485 Eh
Zero-point correction 0.163634 Eh
Thermal correction to Energy 0.174939 Eh
Thermal correction to Enthalpy 0.175883 Eh
Thermal correction to Gibbs Free Energy 0.126164 Eh
Sum of electronic and zero-point Energies -627.756428 Eh
Sum of electronic and thermal Energies -627.745122 Eh
Sum of electronic and thermal Enthalpies -627.744178 Eh
Sum of electronic and thermal Free Energies -627.793898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 6.7073 -0.0008 7.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2660 -79.4858 -75.0845 -1.1100 0.0009 0.0007

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